Information card for entry 1502937

Structure parameters

• Formula: C12 H13 Cl O2
• Calculated formula: C12 H13 Cl O2
• SMILES: ClC(=C)C[C@@]12C(=O)O[C@H]3[C@@H]4[C@H](C[C@@H]23)[C@]14C
• Title of publication: Enantioselective pathway for the synthesis of laurenditerpenol.
• Authors of publication: Mukherjee, Santanu; Scopton, Alex P.; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1836 - 1838
• a: 6.792 ± 0.0001 Å
• b: 12.2189 ± 0.0002 Å
• c: 13.1263 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1089.36 ± 0.03 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No